CID 44150344

12217-74-2

Structural Information

Molecular Formula
C30H24N6O11S3
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)NC(=O)NC3=CC=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H24N6O11S3/c1-47-28-16-23(36-34-21-3-2-4-24(14-21)48(38,39)40)11-12-27(28)32-30(37)31-19-7-9-20(10-8-19)33-35-22-6-5-18-13-25(49(41,42)43)17-29(26(18)15-22)50(44,45)46/h2-17H,1H3,(H2,31,32,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
LADNTLCUFGIBSX-UHFFFAOYSA-N
Compound name
7-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

740.0665 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.07378 260.4
[M+Na]+ 763.05572 272.7
[M-H]- 739.05922 263.9
[M+NH4]+ 758.10032 266.8
[M+K]+ 779.02966 261.0
[M+H-H2O]+ 723.06376 244.9
[M+HCOO]- 785.06470 267.8
[M+CH3COO]- 799.08035 287.7
[M+Na-2H]- 761.04117 285.6
[M]+ 740.06595 301.4
[M]- 740.06705 301.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.